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  • 1.
    Carvalho, Alexandra
    et al.
    Department of Physics, I3N, University of Aveiro, Campus Santiago.
    Santos, Paulo
    Department of Physics, I3N, University of Aveiro, Campus Santiago.
    Coutinho, José
    Department of Physics, I3N, University of Aveiro, Campus Santiago.
    Jones, Robert
    School of Physics, University of Exeter.
    Rayson, Mark
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Briddon, Patrick R.
    Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
    Light induced degradation in B doped Cz-Si solar cells2012In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 10, p. 1894-1897Article in journal (Refereed)
    Abstract [en]

    We analyse the formation energy of interstitial boron (Bi) and the properties of the defect resulting from its association with an oxygen dimer (BiO2i) to evaluate the possibility that it may be the slow-forming centre responsible for the light-induced degradation of B-doped Si solar cells. However, we find that the formation energy of Bi is too high, and therefore its concentration is negligible. Moreover, we find that the lowest energy form of BiO2i is a shallow donor, and the deep donor form is high in energy. Lowest energy structure of the BiO2i defect.

  • 2.
    Carvalho, Alexandra
    et al.
    Department of Physics, I3N, University of Aveiro, Campus Santiago.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Barroso, Manuel
    Department of Physics, I3N, University of Aveiro, Campus Santiago.
    Rayson, Mark
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Briddon, Patrick
    Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
    P-doping of Si nanoparticles: the effect of oxidation2012In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 10, p. 1847-1850Article in journal (Refereed)
    Abstract [en]

    The radial dependence of the formation energy of substitutional phosphorus in silicon nanoparticles covered by an amorphous oxide shell is analysed using local density functional theory calculations. It is found that P+ is more stable at the silicon core. This explains the experimental observation of segregation of phosphorus to the Si-rich regions in a material consisting of Si nanocrystals embedded in a SiO2 matrix [Perego et al., Nanotechnology 21, 025602 (2010)]. Formation energy of positively charged substitutional phosphorus in a 1.5 nm diameter Si nanoparticle covered by a ∼2 nm-thick amorphous SiO2 shell, as a function of its distance to the centre.

  • 3.
    Pinto, H.
    et al.
    College of Engineering, Mathematics and Physical Sciences, University of Exeter.
    Jones, R.
    College of Engineering, Mathematics and Physical Sciences, University of Exeter.
    Palmer, D.W.
    College of Engineering, Mathematics and Physical Sciences, University of Exeter.
    Goss, J.O
    School of Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
    Briddon, P.R.
    School of Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Theory of the surface effects on the luminescence of the NV(-) defect in nanodiamond2011In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 208, no 9, p. 2045-2050Article in journal (Refereed)
    Abstract [en]

    A vacancy with one of the carbon neighbours replaced by a nitrogen atom in diamond (the NV centre) is a defect of particular interest due to its many potential applications. In the negatively charged state, the defect is paramagnetic with spin 1 and under optical excitation it exhibits an intense luminescence with a zero-phonon line at 1.945eV. This fluorescence is found in nanodiamonds even as small as 5nm and an important question is the effect of the surface of the nanodiamond on the optical emission of NV-. Density functional calculations are used in this work to investigate the effect of the bare (001) and (001)-OH diamond surfaces on the electronic structure of NV -. We show that the (001)-OH diamond surface has the minimum interaction with the defect and is the ideal terminating surface of nanodiamonds, while the bare (001) diamond surface has a strong effect on broadening the emission.

  • 4.
    Pinto, H.
    et al.
    Hungarian Academy of Sciences, Wigner Research Centre for Physics, Institute for Solid State Physics and Optics.
    Jones, R.
    College of Engineering, Mathematics and Physical Sciences, University of Exeter.
    Palmer, D.W.
    College of Engineering, Mathematics and Physical Sciences, University of Exeter.
    Goss, J.P.
    School of Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
    Briddon, P.R.
    School of Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    On the diffusion of NV defects in diamond2012In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 9, p. 1765-1768Article in journal (Refereed)
    Abstract [en]

    Besides their importance for quantum information processing, NV defects are crucial agents for the diffusion and aggregation of nitrogen in diamond. In the absence of transition metals, it is thought that the first stage of nitrogen aggregation, where close neighbour nitrogen pairs are formed, is mediated by NV defects. Here we use density functional theory to explore the barriers to NV diffusion. We conclude that the barrier is around 5 eV when there is a ready source of vacancies and that this barrier is weakly dependent on pressure.

  • 5.
    Tiwari, Amit K.
    et al.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Goss, J.P.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Briddon, P.R.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Wright, N.G.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Horsfall, A.B.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Jones, R.
    School of Physics, University of Exeter.
    Pinto, H.
    School of Physics, University of Exeter.
    Rayson, Mark
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Thermodynamic stability and electronic properties of F- and Cl-terminated diamond2012In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 9, p. 1709-1714Article in journal (Refereed)
    Abstract [en]

    The chemical termination of diamond has important consequences for its electrical and chemical properties. Despite the impressive potential for various scientific and technological applications, halogen termination of diamond is not fully understood. We find using first principle atomistic simulation that 100% fluorinated diamond (100) surface exhibit a chemically stable positive electron affinity of 2.13 eV, whereas 100% chlorination is energetically unfavourable. The positive electron affinity of halogenated diamond generally increases with increasing surface coverage. For mixed halogen and hydrogen termination, a wide range of negative and positive electron affinities can be achieved theoretically by varying the relative concentrations of adsorbed species.

  • 6.
    Tiwari, Amit K.
    et al.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Goss, J.P.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Briddon, P.R.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Wright, N.G.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Horsfall, A.B.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Rayson, Mark
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Bromine functionalisation of diamond: an ab initio study2012In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 9, p. 1703-1708Article in journal (Refereed)
    Abstract [en]

    Immobilisation of organic molecules on diamond surfaces is of great interest for biomedical applications. While H, F and Cl terminations, as a linker, have been studied extensively, the bromination of diamond is not fully understood. We have performed ab initio simulations to investigate the chemisorption of Br onto C- and H-terminated diamond (100) surfaces. We find that due to steric interaction, 100% surface coverage of Br is not stable, however, surface coverage up to around 50% is theoretically achievable. The chemisorption energies corresponding to lower surface coverages of Br are found comparable to those of hydrogen. Partial surface coverages (25 and 50%) of Br on C-terminated diamond exhibit nearly equal positive electron affinities of 0.45 and 0.52 eV, respectively. Addition of hydrogen reduces the electron affinity and for 25% of Br on an otherwise H-terminated surface, a negative electron affinity of 0.57 eV is calculated.

  • 7.
    Tiwari, Amit K.
    et al.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Goss, J.P
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Briddon, P.R.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Wright, N.G.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Horsfall, A.B.
    School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
    Rayson, Mark
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Effect of different surface coverages of transition metals on the electronic and structural properties of diamond2012In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 9, p. 1697-1702Article in journal (Refereed)
    Abstract [en]

    The presence of adsorbate species on diamond surfaces, even in relatively small concentrations, strongly influences electrical, chemical and structural properties. Despite the technological significance, coverage of diamond by transition metals has received relatively little attention. In this paper, we present the results of density functional calculations examining up to a mono-layer of transition metals on the (001) diamond surface. We find that addition of carbide forming species, such as Ti, results in significantly higher adsorption energies at all surface coverages relative to non-carbide forming species. For monolayer coverage by Cu, and sub-monolayer coverage by Ti, we find a negative electron affinity. We propose that based upon the electron affinities and binding energies, metal-terminated (001) diamond surfaces are promising candidates for electron emission device applications.

1 - 7 of 7
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